(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one

C19H21F2N7O — CID 154966386

IUPAC(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
SMILESNc1nn2ccc3nc2c1C(=O)NCCCC1=NC=C(F)CC1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C19H21F2N7O/c20-10-6-12-13(24-8-10)2-1-4-23-19(29)16-17(22)26-28-5-3-15(25-18(16)28)27-9-11(21)7-14(12)27/h3,5,8,11-12,14H,1-2,4,6-7,9H2,(H2,22,26)(H,23,29)/t11-,12?,14+/m0/s1
InChIKeyJZBMOHLGBCDZJV-HFUMIRBISA-N
MW401.42 g/mol
LogP2.02
Rot. Bonds

About (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one

(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one (PubChem CID 154966386) has the molecular formula C19H21F2N7O and a molecular weight of 401.42 g/mol. Its IUPAC name is (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one.

Molecular Properties

Compound Name(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
PubChem CID154966386
Molecular FormulaC19H21F2N7O
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC Name(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
SMILESNc1nn2ccc3nc2c1C(=O)NCCCC1=NC=C(F)CC1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C19H21F2N7O/c20-10-6-12-13(24-8-10)2-1-4-23-19(29)16-17(22)26-28-5-3-15(25-18(16)28)27-9-11(21)7-14(12)27/h3,5,8,11-12,14H,1-2,4,6-7,9H2,(H2,22,26)(H,23,29)/t11-,12?,14+/m0/s1
InChIKeyJZBMOHLGBCDZJV-HFUMIRBISA-N
XLogP2.02
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
The IUPAC name of (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one (CID 154966386) is (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one.
What is the SMILES notation for (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
The canonical SMILES for (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one is Nc1nn2ccc3nc2c1C(=O)NCCCC1=NC=C(F)CC1[C@H]1C[C@H](F)CN31.
What is the InChIKey of (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
The InChIKey is JZBMOHLGBCDZJV-HFUMIRBISA-N. The full InChI is InChI=1S/C19H21F2N7O/c20-10-6-12-13(24-8-10)2-1-4-23-19(29)16-17(22)26-28-5-3-15(25-18(16)28)27-9-11(21)7-14(12)27/h3,5,8,11-12,14H,1-2,4,6-7,9H2,(H2,22,26)(H,23,29)/t11-,12?,14+/m0/s1.
What are the key properties of (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one has a molecular weight of 401.42 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one is sourced from PubChem (CID 154966386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).