(5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C30H29Cl2F3N4O3 — CID 68570998

IUPAC(5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1=C(c2nc(CCCOc3c(F)ccc(F)c3F)co2)CC2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C30H29Cl2F3N4O3/c31-21-5-1-3-16(26(21)32)14-39(19-6-7-19)30(40)25-20(11-18-12-36-13-24(25)37-18)29-38-17(15-42-29)4-2-10-41-28-23(34)9-8-22(33)27(28)35/h1,3,5,8-9,15,18-19,24,36-37H,2,4,6-7,10-14H2/t18?,24-/m1/s1
InChIKeyGVDSGDJSDZAGLQ-VCUSLETLSA-N
MW621.49 g/mol
LogP5.69
Rot. Bonds10

About (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 68570998) has the molecular formula C30H29Cl2F3N4O3 and a molecular weight of 621.49 g/mol. Its IUPAC name is (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID68570998
Molecular FormulaC30H29Cl2F3N4O3
Molecular Weight621.49 g/mol
Exact Mass620.16
IUPAC Name(5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1=C(c2nc(CCCOc3c(F)ccc(F)c3F)co2)CC2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C30H29Cl2F3N4O3/c31-21-5-1-3-16(26(21)32)14-39(19-6-7-19)30(40)25-20(11-18-12-36-13-24(25)37-18)29-38-17(15-42-29)4-2-10-41-28-23(34)9-8-22(33)27(28)35/h1,3,5,8-9,15,18-19,24,36-37H,2,4,6-7,10-14H2/t18?,24-/m1/s1
InChIKeyGVDSGDJSDZAGLQ-VCUSLETLSA-N
XLogP5.69
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 68570998) is (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1=C(c2nc(CCCOc3c(F)ccc(F)c3F)co2)CC2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is GVDSGDJSDZAGLQ-VCUSLETLSA-N. The full InChI is InChI=1S/C30H29Cl2F3N4O3/c31-21-5-1-3-16(26(21)32)14-39(19-6-7-19)30(40)25-20(11-18-12-36-13-24(25)37-18)29-38-17(15-42-29)4-2-10-41-28-23(34)9-8-22(33)27(28)35/h1,3,5,8-9,15,18-19,24,36-37H,2,4,6-7,10-14H2/t18?,24-/m1/s1.
What are the key properties of (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 621.49 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]-1,3-oxazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 68570998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).