1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one

C31H31ClFN7O2S — CID 167104820

IUPAC1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
SMILES[H]/N=C1\c2c(Nc3c(C)ccnc3C(C)O)c(Cl)c(-c3c(C)ccc4[nH]ncc34)c(F)c2SCC2CN(C(=O)C=C)CCN12
InChIInChI=1S/C31H31ClFN7O2S/c1-5-21(42)39-10-11-40-18(13-39)14-43-30-24(31(40)34)29(37-27-16(3)8-9-35-28(27)17(4)41)25(32)23(26(30)33)22-15(2)6-7-20-19(22)12-36-38-20/h5-9,12,17-18,34,37,41H,1,10-11,13-14H2,2-4H3,(H,36,38)/b34-31+
InChIKeyIZSJAPPZIZRPFO-WUVHBKSUSA-N
MW620.15 g/mol
LogP5.96
Rot. Bonds5

About 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one

1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one (PubChem CID 167104820) has the molecular formula C31H31ClFN7O2S and a molecular weight of 620.15 g/mol. Its IUPAC name is 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
PubChem CID167104820
Molecular FormulaC31H31ClFN7O2S
Molecular Weight620.15 g/mol
Exact Mass619.19
IUPAC Name1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
SMILES[H]/N=C1\c2c(Nc3c(C)ccnc3C(C)O)c(Cl)c(-c3c(C)ccc4[nH]ncc34)c(F)c2SCC2CN(C(=O)C=C)CCN12
InChIInChI=1S/C31H31ClFN7O2S/c1-5-21(42)39-10-11-40-18(13-39)14-43-30-24(31(40)34)29(37-27-16(3)8-9-35-28(27)17(4)41)25(32)23(26(30)33)22-15(2)6-7-20-19(22)12-36-38-20/h5-9,12,17-18,34,37,41H,1,10-11,13-14H2,2-4H3,(H,36,38)/b34-31+
InChIKeyIZSJAPPZIZRPFO-WUVHBKSUSA-N
XLogP5.96
TPSA121.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one
CID 167226928
1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
CID 167105044
1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 167104787
12-chloro-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 165159297
(7R)-11-fluoro-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159211
11-chloro-13-fluoro-4-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159397
1-[(7S)-11-chloro-13-fluoro-12-(5-fluoro-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146250761
6-chloro-8-fluoro-N-methyl-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-1-prop-2-enoylpiperidin-4-yl]-2-oxoquinoline-3-carboxamide
CID 167318418
16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056188
6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(1-prop-2-enoylpiperidin-4-yl)quinolin-2-one
CID 167318328
8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 155208725
12-chloro-14-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
CID 165159173

Frequently Asked Questions

What is the IUPAC name of 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one (CID 167104820) is 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one is [H]/N=C1\c2c(Nc3c(C)ccnc3C(C)O)c(Cl)c(-c3c(C)ccc4[nH]ncc34)c(F)c2SCC2CN(C(=O)C=C)CCN12.
What is the InChIKey of 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?
The InChIKey is IZSJAPPZIZRPFO-WUVHBKSUSA-N. The full InChI is InChI=1S/C31H31ClFN7O2S/c1-5-21(42)39-10-11-40-18(13-39)14-43-30-24(31(40)34)29(37-27-16(3)8-9-35-28(27)17(4)41)25(32)23(26(30)33)22-15(2)6-7-20-19(22)12-36-38-20/h5-9,12,17-18,34,37,41H,1,10-11,13-14H2,2-4H3,(H,36,38)/b34-31+.
What are the key properties of 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?
1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one has a molecular weight of 620.15 g/mol, XLogP of 5.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 167104820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).