(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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

C24H19ClFN5O — CID 170594420

IUPAC(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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
SMILESFc1c(-c2cccc3cccc(Cl)c23)nc2c3c(ncnc13)N1C[C@H]3CC[C@H](N3)[C@H]1CO2
InChIInChI=1S/C24H19ClFN5O/c25-15-6-2-4-12-3-1-5-14(18(12)15)21-20(26)22-19-23(28-11-27-22)31-9-13-7-8-16(29-13)17(31)10-32-24(19)30-21/h1-6,11,13,16-17,29H,7-10H2/t13-,16+,17-/m1/s1
InChIKeyPHYAUEVOWLSZQL-XOKHGSTOSA-N
MW447.90 g/mol
LogP4.34
Rot. Bonds1

About (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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

(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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 (PubChem CID 170594420) has the molecular formula C24H19ClFN5O and a molecular weight of 447.90 g/mol. Its IUPAC name is (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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.

Molecular Properties

Compound Name(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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
PubChem CID170594420
Molecular FormulaC24H19ClFN5O
Molecular Weight447.90 g/mol
Exact Mass447.13
IUPAC Name(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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
SMILESFc1c(-c2cccc3cccc(Cl)c23)nc2c3c(ncnc13)N1C[C@H]3CC[C@H](N3)[C@H]1CO2
InChIInChI=1S/C24H19ClFN5O/c25-15-6-2-4-12-3-1-5-14(18(12)15)21-20(26)22-19-23(28-11-27-22)31-9-13-7-8-16(29-13)17(31)10-32-24(19)30-21/h1-6,11,13,16-17,29H,7-10H2/t13-,16+,17-/m1/s1
InChIKeyPHYAUEVOWLSZQL-XOKHGSTOSA-N
XLogP4.34
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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?
The IUPAC name of (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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 (CID 170594420) is (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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.
What is the SMILES notation for (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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?
The canonical SMILES for (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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 is Fc1c(-c2cccc3cccc(Cl)c23)nc2c3c(ncnc13)N1C[C@H]3CC[C@H](N3)[C@H]1CO2.
What is the InChIKey of (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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?
The InChIKey is PHYAUEVOWLSZQL-XOKHGSTOSA-N. The full InChI is InChI=1S/C24H19ClFN5O/c25-15-6-2-4-12-3-1-5-14(18(12)15)21-20(26)22-19-23(28-11-27-22)31-9-13-7-8-16(29-13)17(31)10-32-24(19)30-21/h1-6,11,13,16-17,29H,7-10H2/t13-,16+,17-/m1/s1.
What are the key properties of (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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?
(4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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 has a molecular weight of 447.90 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S)-13-(8-chloronaphthalen-1-yl)-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 is sourced from PubChem (CID 170594420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).