(4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

C21H23F2N7O2 — CID 155117138

IUPAC(4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESCC1(C)CNC(=O)c2c(N)nn3ccc(nc23)N2C[C@@H](F)CC2c2cc(F)cnc2OC1
InChIInChI=1S/C21H23F2N7O2/c1-21(2)9-26-19(31)16-17(24)28-30-4-3-15(27-18(16)30)29-8-12(23)6-14(29)13-5-11(22)7-25-20(13)32-10-21/h3-5,7,12,14H,6,8-10H2,1-2H3,(H2,24,28)(H,26,31)/t12-,14?/m0/s1
InChIKeyHUDZBWBWNXAWAG-NBFOIZRFSA-N
MW443.46 g/mol
LogP2.28
Rot. Bonds

About (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

(4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (PubChem CID 155117138) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.

Molecular Properties

Compound Name(4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
PubChem CID155117138
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name(4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESCC1(C)CNC(=O)c2c(N)nn3ccc(nc23)N2C[C@@H](F)CC2c2cc(F)cnc2OC1
InChIInChI=1S/C21H23F2N7O2/c1-21(2)9-26-19(31)16-17(24)28-30-4-3-15(27-18(16)30)29-8-12(23)6-14(29)13-5-11(22)7-25-20(13)32-10-21/h3-5,7,12,14H,6,8-10H2,1-2H3,(H2,24,28)(H,26,31)/t12-,14?/m0/s1
InChIKeyHUDZBWBWNXAWAG-NBFOIZRFSA-N
XLogP2.28
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The IUPAC name of (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (CID 155117138) is (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.
What is the SMILES notation for (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The canonical SMILES for (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is CC1(C)CNC(=O)c2c(N)nn3ccc(nc23)N2C[C@@H](F)CC2c2cc(F)cnc2OC1.
What is the InChIKey of (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The InChIKey is HUDZBWBWNXAWAG-NBFOIZRFSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-21(2)9-26-19(31)16-17(24)28-30-4-3-15(27-18(16)30)29-8-12(23)6-14(29)13-5-11(22)7-25-20(13)32-10-21/h3-5,7,12,14H,6,8-10H2,1-2H3,(H2,24,28)(H,26,31)/t12-,14?/m0/s1.
What are the key properties of (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
(4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one has a molecular weight of 443.46 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-20-amino-4,9-difluoro-15,15-dimethyl-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 155117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).