(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

C15H16ClFN4O3S — CID 176612566

IUPAC(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1CCCCCN21
InChIInChI=1S/C15H16ClFN4O3S/c1-25(22,23)15-18-11-9-13(20-15)21-6-4-2-3-5-8(21)7-24-14(9)19-12(16)10(11)17/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyVYFPKLUBUGHWTR-QMMMGPOBSA-N
MW386.84 g/mol
LogP2.36
Rot. Bonds1

About (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (PubChem CID 176612566) has the molecular formula C15H16ClFN4O3S and a molecular weight of 386.84 g/mol. Its IUPAC name is (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.

Molecular Properties

Compound Name(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
PubChem CID176612566
Molecular FormulaC15H16ClFN4O3S
Molecular Weight386.84 g/mol
Exact Mass386.06
IUPAC Name(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1CCCCCN21
InChIInChI=1S/C15H16ClFN4O3S/c1-25(22,23)15-18-11-9-13(20-15)21-6-4-2-3-5-8(21)7-24-14(9)19-12(16)10(11)17/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyVYFPKLUBUGHWTR-QMMMGPOBSA-N
XLogP2.36
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene with MolForge

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Related Compounds

(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
CID 176852172
13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612552
(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
CID 176612630
tert-butyl N-[7-fluoro-4-[(7S)-13-fluoro-16-methylsulfonyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-benzothiazol-2-yl]carbamate
CID 170726361
(7S)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756128
13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 171756680
tert-butyl 3-(7-bromo-8-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
CID 176724809
7-chloro-8-fluoro-N-methyl-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine
CID 176594030
5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine
CID 175630459
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756268
(6R)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 176852249

Frequently Asked Questions

What is the IUPAC name of (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The IUPAC name of (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (CID 176612566) is (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.
What is the SMILES notation for (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The canonical SMILES for (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is CS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)OC[C@@H]1CCCCCN21.
What is the InChIKey of (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The InChIKey is VYFPKLUBUGHWTR-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16ClFN4O3S/c1-25(22,23)15-18-11-9-13(20-15)21-6-4-2-3-5-8(21)7-24-14(9)19-12(16)10(11)17/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene has a molecular weight of 386.84 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 176612566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).