11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one

C23H17F2N5O2 — CID 170106707

IUPAC11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(F)nc5)c(F)c(C5=NC5)c4ncc31)OCC21CCC1
InChIInChI=1S/C23H17F2N5O2/c1-29-13-9-28-19-16(12-8-26-12)18(25)15(11-3-4-14(24)27-7-11)21-17(19)20(13)30(22(29)31)23(10-32-21)5-2-6-23/h3-4,7,9H,2,5-6,8,10H2,1H3
InChIKeyASSYRZRLWZEWEE-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.30
Rot. Bonds2

About 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one

11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one (PubChem CID 170106707) has the molecular formula C23H17F2N5O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
PubChem CID170106707
Molecular FormulaC23H17F2N5O2
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(F)nc5)c(F)c(C5=NC5)c4ncc31)OCC21CCC1
InChIInChI=1S/C23H17F2N5O2/c1-29-13-9-28-19-16(12-8-26-12)18(25)15(11-3-4-14(24)27-7-11)21-17(19)20(13)30(22(29)31)23(10-32-21)5-2-6-23/h3-4,7,9H,2,5-6,8,10H2,1H3
InChIKeyASSYRZRLWZEWEE-UHFFFAOYSA-N
XLogP3.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one with MolForge

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Related Compounds

Azd-0156
CID 118502708
Azd-1390
CID 126689157
M-4076
CID 122599280
DNA-PK-IN-11
CID 56847587
8-[6-[3-(Dimethylamino)propoxy]-3-pyridinyl]-7-fluoro-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118498683
1-(3-Methoxycyclobutyl)-3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 118498727
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118498935
8-[6-(3-Dimethylaminopropoxy)pyridin-3-yl]-1-(cis-3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 118499887
8-[6-[3-(Dimethylamino)propoxy]-3-pyridinyl]-1-(3-hydroxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 118500050
1-(3-Methoxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 118500097
8-[6-[3-(Dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 118500108
1-(3-Methoxycyclobutyl)-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 118502895

Frequently Asked Questions

What is the IUPAC name of 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
The IUPAC name of 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one (CID 170106707) is 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one.
What is the SMILES notation for 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
The canonical SMILES for 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one is Cn1c(=O)n2c3c4c(c(-c5ccc(F)nc5)c(F)c(C5=NC5)c4ncc31)OCC21CCC1.
What is the InChIKey of 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
The InChIKey is ASSYRZRLWZEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2/c1-29-13-9-28-19-16(12-8-26-12)18(25)15(11-3-4-14(24)27-7-11)21-17(19)20(13)30(22(29)31)23(10-32-21)5-2-6-23/h3-4,7,9H,2,5-6,8,10H2,1H3.
What are the key properties of 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one has a molecular weight of 433.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2H-azirin-3-yl)-10-fluoro-9-(6-fluoro-3-pyridinyl)-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one is sourced from PubChem (CID 170106707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).