(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide

C26H28F2N4O5 — CID 146182449

IUPAC(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
SMILESCCNC1C[C@@H]2[C@H]3OC4CCC(C4)N3C(=O)c3c(OC)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32
InChIInChI=1S/C26H28F2N4O5/c1-3-29-17-10-18-26-31(14-6-7-15(9-14)37-26)25(35)21-23(36-2)22(33)19(20(17)32(18)21)24(34)30-11-12-4-5-13(27)8-16(12)28/h4-5,8,14-15,17-18,26,29H,3,6-7,9-11H2,1-2H3,(H,30,34)/t14?,15?,17?,18-,26-/m1/s1
InChIKeyVTHGSTBVJRMIMQ-HPIZBCCXSA-N
MW514.53 g/mol
LogP2.39
Rot. Bonds6

About (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide

(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide (PubChem CID 146182449) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
PubChem CID146182449
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Name(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
SMILESCCNC1C[C@@H]2[C@H]3OC4CCC(C4)N3C(=O)c3c(OC)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32
InChIInChI=1S/C26H28F2N4O5/c1-3-29-17-10-18-26-31(14-6-7-15(9-14)37-26)25(35)21-23(36-2)22(33)19(20(17)32(18)21)24(34)30-11-12-4-5-13(27)8-16(12)28/h4-5,8,14-15,17-18,26,29H,3,6-7,9-11H2,1-2H3,(H,30,34)/t14?,15?,17?,18-,26-/m1/s1
InChIKeyVTHGSTBVJRMIMQ-HPIZBCCXSA-N
XLogP2.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130191594
(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130191591
(2S,4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130191605
(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414790
(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328065
(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide
CID 166978687
3-aminocyclopentan-1-ol;N-[(2,4-difluorophenyl)methyl]-9,12-dioxo-11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide;N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide;13-iodo-11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-9,12-dione;methyl 3-formyl-7-oxo-6-phenylmethoxy-2,3-dihydro-1H-indolizine-5-carboxylate;11-phenylmethoxy-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-9,12-dione
CID 157441199
N-[(2,4-difluorophenyl)methyl]-2-hydroxy-9-methoxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 153355394
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
(2S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(methylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414711
(2R,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158411873
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205695

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
The IUPAC name of (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide (CID 146182449) is (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
The canonical SMILES for (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide is CCNC1C[C@@H]2[C@H]3OC4CCC(C4)N3C(=O)c3c(OC)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32.
What is the InChIKey of (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
The InChIKey is VTHGSTBVJRMIMQ-HPIZBCCXSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-3-29-17-10-18-26-31(14-6-7-15(9-14)37-26)25(35)21-23(36-2)22(33)19(20(17)32(18)21)24(34)30-11-12-4-5-13(27)8-16(12)28/h4-5,8,14-15,17-18,26,29H,3,6-7,9-11H2,1-2H3,(H,30,34)/t14?,15?,17?,18-,26-/m1/s1.
What are the key properties of (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide?
(1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N-[(2,4-difluorophenyl)methyl]-15-(ethylamino)-11-methoxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 146182449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).