14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

C15H14ClF2N7O — CID 169284176

IUPAC14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESCc1c2c(nn1[C@H]1CC1(F)F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C15H14ClF2N7O/c1-7-10-13(23-25(7)9-5-15(9,17)18)26-4-2-3-24-12-8(11(16)22-24)6-19-14(20-10)21-12/h6,9H,2-5H2,1H3,(H,19,20,21)/t9-/m0/s1
InChIKeyBCUHDHMLRHTLQL-VIFPVBQESA-N
MW381.77 g/mol
LogP3.09
Rot. Bonds1

About 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (PubChem CID 169284176) has the molecular formula C15H14ClF2N7O and a molecular weight of 381.77 g/mol. Its IUPAC name is 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.

Molecular Properties

Compound Name14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
PubChem CID169284176
Molecular FormulaC15H14ClF2N7O
Molecular Weight381.77 g/mol
Exact Mass381.09
IUPAC Name14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESCc1c2c(nn1[C@H]1CC1(F)F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C15H14ClF2N7O/c1-7-10-13(23-25(7)9-5-15(9,17)18)26-4-2-3-24-12-8(11(16)22-24)6-19-14(20-10)21-12/h6,9H,2-5H2,1H3,(H,19,20,21)/t9-/m0/s1
InChIKeyBCUHDHMLRHTLQL-VIFPVBQESA-N
XLogP3.09
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The IUPAC name of 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (CID 169284176) is 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.
What is the SMILES notation for 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The canonical SMILES for 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is Cc1c2c(nn1[C@H]1CC1(F)F)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The InChIKey is BCUHDHMLRHTLQL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClF2N7O/c1-7-10-13(23-25(7)9-5-15(9,17)18)26-4-2-3-24-12-8(11(16)22-24)6-19-14(20-10)21-12/h6,9H,2-5H2,1H3,(H,19,20,21)/t9-/m0/s1.
What are the key properties of 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene has a molecular weight of 381.77 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-5-[(1S)-2,2-difluorocyclopropyl]-4-methyl-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is sourced from PubChem (CID 169284176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).