6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one

C27H28N6O3 — CID 123416970

IUPAC6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one
SMILESO=C(C1CCc2cc(-n3cnnn3)ccc21)N1CCCN(CCc2ccc3c(=O)occc3c2)CC1
InChIInChI=1S/C27H28N6O3/c34-26(25-6-3-20-17-22(4-7-23(20)25)33-18-28-29-30-33)32-11-1-10-31(13-14-32)12-8-19-2-5-24-21(16-19)9-15-36-27(24)35/h2,4-5,7,9,15-18,25H,1,3,6,8,10-14H2
InChIKeyRCOAROFULKAKDY-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.58
Rot. Bonds5

About 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one

6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one (PubChem CID 123416970) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one.

Molecular Properties

Compound Name6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one
PubChem CID123416970
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one
SMILESO=C(C1CCc2cc(-n3cnnn3)ccc21)N1CCCN(CCc2ccc3c(=O)occc3c2)CC1
InChIInChI=1S/C27H28N6O3/c34-26(25-6-3-20-17-22(4-7-23(20)25)33-18-28-29-30-33)32-11-1-10-31(13-14-32)12-8-19-2-5-24-21(16-19)9-15-36-27(24)35/h2,4-5,7,9,15-18,25H,1,3,6,8,10-14H2
InChIKeyRCOAROFULKAKDY-UHFFFAOYSA-N
XLogP2.58
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one?
The IUPAC name of 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one (CID 123416970) is 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one.
What is the SMILES notation for 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one?
The canonical SMILES for 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one is O=C(C1CCc2cc(-n3cnnn3)ccc21)N1CCCN(CCc2ccc3c(=O)occc3c2)CC1.
What is the InChIKey of 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one?
The InChIKey is RCOAROFULKAKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c34-26(25-6-3-20-17-22(4-7-23(20)25)33-18-28-29-30-33)32-11-1-10-31(13-14-32)12-8-19-2-5-24-21(16-19)9-15-36-27(24)35/h2,4-5,7,9,15-18,25H,1,3,6,8,10-14H2.
What are the key properties of 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one?
6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one has a molecular weight of 484.56 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one is sourced from PubChem (CID 123416970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).