N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide

C30H31FN4O2S — CID 11432550

IUPACN-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(CC1C2CN(Cc3c[nH]c4ccccc34)CC21)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C30H31FN4O2S/c31-26-14-21(7-8-28(26)34-9-11-37-12-10-34)35(30(36)29-6-3-13-38-29)19-25-23-17-33(18-24(23)25)16-20-15-32-27-5-2-1-4-22(20)27/h1-8,13-15,23-25,32H,9-12,16-19H2
InChIKeyFNZFXJGVLHNFND-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.23
Rot. Bonds7

About N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide

N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 11432550) has the molecular formula C30H31FN4O2S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
PubChem CID11432550
Molecular FormulaC30H31FN4O2S
Molecular Weight530.67 g/mol
Exact Mass530.22
IUPAC NameN-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(CC1C2CN(Cc3c[nH]c4ccccc34)CC21)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C30H31FN4O2S/c31-26-14-21(7-8-28(26)34-9-11-37-12-10-34)35(30(36)29-6-3-13-38-29)19-25-23-17-33(18-24(23)25)16-20-15-32-27-5-2-1-4-22(20)27/h1-8,13-15,23-25,32H,9-12,16-19H2
InChIKeyFNZFXJGVLHNFND-UHFFFAOYSA-N
XLogP5.23
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide (CID 11432550) is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(CC1C2CN(Cc3c[nH]c4ccccc34)CC21)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is FNZFXJGVLHNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2S/c31-26-14-21(7-8-28(26)34-9-11-37-12-10-34)35(30(36)29-6-3-13-38-29)19-25-23-17-33(18-24(23)25)16-20-15-32-27-5-2-1-4-22(20)27/h1-8,13-15,23-25,32H,9-12,16-19H2.
What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?
N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(1H-indol-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 11432550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).