N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide

C30H29FN6O2 — CID 42875084

IUPACN-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCCCc1nc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C30H29FN6O2/c1-2-8-25-33-28(36-15-7-16-37(18-17-36)30(38)32-24-12-6-5-11-23(24)31)26-27(35-39-29(26)34-25)22-14-13-20-9-3-4-10-21(20)19-22/h3-6,9-14,19H,2,7-8,15-18H2,1H3,(H,32,38)
InChIKeyIJGQDEANJOEOGI-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.27
Rot. Bonds5

About N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide

N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 42875084) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID42875084
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC NameN-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCCCc1nc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C30H29FN6O2/c1-2-8-25-33-28(36-15-7-16-37(18-17-36)30(38)32-24-12-6-5-11-23(24)31)26-27(35-39-29(26)34-25)22-14-13-20-9-3-4-10-21(20)19-22/h3-6,9-14,19H,2,7-8,15-18H2,1H3,(H,32,38)
InChIKeyIJGQDEANJOEOGI-UHFFFAOYSA-N
XLogP6.27
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide (CID 42875084) is N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide is CCCc1nc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.
What is the InChIKey of N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is IJGQDEANJOEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-2-8-25-33-28(36-15-7-16-37(18-17-36)30(38)32-24-12-6-5-11-23(24)31)26-27(35-39-29(26)34-25)22-14-13-20-9-3-4-10-21(20)19-22/h3-6,9-14,19H,2,7-8,15-18H2,1H3,(H,32,38).
What are the key properties of N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42875084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).