(2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H17F2N3O2 — CID 86688563

IUPAC(2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H17F2N3O2/c19-10-1-2-14(13(20)7-10)23-16-11-5-9(11)6-12(16)15(22-23)17(25)21-18(8-24)3-4-18/h1-2,7,9,11,24H,3-6,8H2,(H,21,25)/t9-,11-/m0/s1
InChIKeyRAMHCAPSUIGEGV-ONGXEEELSA-N
MW345.35 g/mol
LogP2.06
Rot. Bonds4

About (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 86688563) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID86688563
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name(2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H17F2N3O2/c19-10-1-2-14(13(20)7-10)23-16-11-5-9(11)6-12(16)15(22-23)17(25)21-18(8-24)3-4-18/h1-2,7,9,11,24H,3-6,8H2,(H,21,25)/t9-,11-/m0/s1
InChIKeyRAMHCAPSUIGEGV-ONGXEEELSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 86688563) is (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is RAMHCAPSUIGEGV-ONGXEEELSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c19-10-1-2-14(13(20)7-10)23-16-11-5-9(11)6-12(16)15(22-23)17(25)21-18(8-24)3-4-18/h1-2,7,9,11,24H,3-6,8H2,(H,21,25)/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 86688563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).