(11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C23H22FN7O2 — CID 170012299

IUPAC(11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCc1c(-c2ccc(N)cc2)c2nc3c(cnn13)C(=O)NC[C@H](C)Oc1ncc(F)cc1CN2
InChIInChI=1S/C23H22FN7O2/c1-12-8-27-22(32)18-11-29-31-13(2)19(14-3-5-17(25)6-4-14)20(30-21(18)31)26-9-15-7-16(24)10-28-23(15)33-12/h3-7,10-12H,8-9,25H2,1-2H3,(H,26,30)(H,27,32)/t12-/m0/s1
InChIKeyWZCGNZSGEIXZAU-LBPRGKRZSA-N
MW447.47 g/mol
LogP2.94
Rot. Bonds1

About (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 170012299) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID170012299
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name(11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCc1c(-c2ccc(N)cc2)c2nc3c(cnn13)C(=O)NC[C@H](C)Oc1ncc(F)cc1CN2
InChIInChI=1S/C23H22FN7O2/c1-12-8-27-22(32)18-11-29-31-13(2)19(14-3-5-17(25)6-4-14)20(30-21(18)31)26-9-15-7-16(24)10-28-23(15)33-12/h3-7,10-12H,8-9,25H2,1-2H3,(H,26,30)(H,27,32)/t12-/m0/s1
InChIKeyWZCGNZSGEIXZAU-LBPRGKRZSA-N
XLogP2.94
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 170012299) is (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is Cc1c(-c2ccc(N)cc2)c2nc3c(cnn13)C(=O)NC[C@H](C)Oc1ncc(F)cc1CN2.
What is the InChIKey of (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is WZCGNZSGEIXZAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-12-8-27-22(32)18-11-29-31-13(2)19(14-3-5-17(25)6-4-14)20(30-21(18)31)26-9-15-7-16(24)10-28-23(15)33-12/h3-7,10-12H,8-9,25H2,1-2H3,(H,26,30)(H,27,32)/t12-/m0/s1.
What are the key properties of (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 447.47 g/mol, XLogP of 2.94, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-20-(4-aminophenyl)-6-fluoro-11,19-dimethyl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 170012299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).