N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C21H24N4O2 — CID 134809579

IUPACN-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCC1CC1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C21H24N4O2/c26-20(23-12-14-1-2-14)21-24-18-6-9-25(10-7-19(18)27-21)13-15-3-4-17-16(11-15)5-8-22-17/h3-5,8,11,14,22H,1-2,6-7,9-10,12-13H2,(H,23,26)
InChIKeyVRJCNNAREPUPAU-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.90
Rot. Bonds5

About N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134809579) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134809579
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCC1CC1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C21H24N4O2/c26-20(23-12-14-1-2-14)21-24-18-6-9-25(10-7-19(18)27-21)13-15-3-4-17-16(11-15)5-8-22-17/h3-5,8,11,14,22H,1-2,6-7,9-10,12-13H2,(H,23,26)
InChIKeyVRJCNNAREPUPAU-UHFFFAOYSA-N
XLogP2.90
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134809579) is N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCC1CC1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is VRJCNNAREPUPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20(23-12-14-1-2-14)21-24-18-6-9-25(10-7-19(18)27-21)13-15-3-4-17-16(11-15)5-8-22-17/h3-5,8,11,14,22H,1-2,6-7,9-10,12-13H2,(H,23,26).
What are the key properties of N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134809579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).